MMsINC Database Search


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MMsINC code: MMs01520120

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NCCc2ccccc2)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C21H23N3O3/c25-19(22-14-13-17-9-5-2-6-10-17)15-24-20(26)18(23-21(24)27)12-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,22,25)(H,23,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3749 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.06757	SlogP: 1.89844	Reactive groups: 0

Topological Properties
Globularity: 0.0581178	Sterimol/B1: 2.50903	Sterimol/B2: 3.86506	Sterimol/B3: 3.9712
Sterimol/B4: 8.73357	Sterimol/L: 17.9949

Surface and Volume Properties
Accessible surface: 676.085	Positive charged surface: 403.41	Negative charged surface: 272.675	Volume: 358.5
Hydrophobic surface: 527.76	Hydrophilic surface: 148.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.